ethyl (2S)-4-oxo-4-phenyl-2-(2-trimethylsilylethylsulfonylsulfanylamino)butanoate

C17H27NO5S2Si — CID 134936456

IUPACethyl (2S)-4-oxo-4-phenyl-2-(2-trimethylsilylethylsulfonylsulfanylamino)butanoate
SMILESCCOC(=O)[C@H](CC(=O)c1ccccc1)NSS(=O)(=O)CC[Si](C)(C)C
InChIInChI=1S/C17H27NO5S2Si/c1-5-23-17(20)15(13-16(19)14-9-7-6-8-10-14)18-24-25(21,22)11-12-26(2,3)4/h6-10,15,18H,5,11-13H2,1-4H3/t15-/m0/s1
InChIKeyYKUZVUKSVZGMRL-HNNXBMFYSA-N
MW417.63 g/mol
LogP3.10
Rot. Bonds11

About ethyl (2S)-4-oxo-4-phenyl-2-(2-trimethylsilylethylsulfonylsulfanylamino)butanoate

ethyl (2S)-4-oxo-4-phenyl-2-(2-trimethylsilylethylsulfonylsulfanylamino)butanoate (PubChem CID 134936456) has the molecular formula C17H27NO5S2Si and a molecular weight of 417.63 g/mol. Its IUPAC name is ethyl (2S)-4-oxo-4-phenyl-2-(2-trimethylsilylethylsulfonylsulfanylamino)butanoate.

Molecular Properties

Compound Nameethyl (2S)-4-oxo-4-phenyl-2-(2-trimethylsilylethylsulfonylsulfanylamino)butanoate
PubChem CID134936456
Molecular FormulaC17H27NO5S2Si
Molecular Weight417.63 g/mol
Exact Mass417.11
IUPAC Nameethyl (2S)-4-oxo-4-phenyl-2-(2-trimethylsilylethylsulfonylsulfanylamino)butanoate
SMILESCCOC(=O)[C@H](CC(=O)c1ccccc1)NSS(=O)(=O)CC[Si](C)(C)C
InChIInChI=1S/C17H27NO5S2Si/c1-5-23-17(20)15(13-16(19)14-9-7-6-8-10-14)18-24-25(21,22)11-12-26(2,3)4/h6-10,15,18H,5,11-13H2,1-4H3/t15-/m0/s1
InChIKeyYKUZVUKSVZGMRL-HNNXBMFYSA-N
XLogP3.10
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.63
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-4-phenyl-2-(2-trimethylsilylethylsulfonylamino)pent-4-enoate
CID 10667696
ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 11143284
ethyl (2S)-2-[(2,6-dimethylphenyl)sulfonylsulfanylamino]-4-oxo-4-phenylbutanoate
CID 134936455
methyl (2S)-3-phenyl-2-(2-trimethylsilylethylsulfonylamino)propanoate
CID 134985590
ethyl (2R,3R)-3-iodo-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 135058051
propan-2-yl (2R)-2-(tert-butylsulfonylamino)-4-oxo-4-phenylbutanoate
CID 139040275
propan-2-yl (2R)-2-[[(S)-tert-butylsulfinyl]amino]-4-(4-fluorophenyl)-4-oxobutanoate
CID 60153303
ethyl (2S)-4-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
CID 101946867
propan-2-yl (2R)-2-(tert-butylsulfinylamino)-4-(4-fluorophenyl)-4-oxobutanoate
CID 102488268
Methyl 3-(4-acetylphenyl)-2-(butylsulfonylamino)propanoate
CID 18918365
Ethyl 2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 85414000
methyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-4-oxo-4-phenylbutanoate
CID 171060529

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-oxo-4-phenyl-2-(2-trimethylsilylethylsulfonylsulfanylamino)butanoate?
The IUPAC name of ethyl (2S)-4-oxo-4-phenyl-2-(2-trimethylsilylethylsulfonylsulfanylamino)butanoate (CID 134936456) is ethyl (2S)-4-oxo-4-phenyl-2-(2-trimethylsilylethylsulfonylsulfanylamino)butanoate.
What is the SMILES notation for ethyl (2S)-4-oxo-4-phenyl-2-(2-trimethylsilylethylsulfonylsulfanylamino)butanoate?
The canonical SMILES for ethyl (2S)-4-oxo-4-phenyl-2-(2-trimethylsilylethylsulfonylsulfanylamino)butanoate is CCOC(=O)[C@H](CC(=O)c1ccccc1)NSS(=O)(=O)CC[Si](C)(C)C.
What is the InChIKey of ethyl (2S)-4-oxo-4-phenyl-2-(2-trimethylsilylethylsulfonylsulfanylamino)butanoate?
The InChIKey is YKUZVUKSVZGMRL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H27NO5S2Si/c1-5-23-17(20)15(13-16(19)14-9-7-6-8-10-14)18-24-25(21,22)11-12-26(2,3)4/h6-10,15,18H,5,11-13H2,1-4H3/t15-/m0/s1.
What are the key properties of ethyl (2S)-4-oxo-4-phenyl-2-(2-trimethylsilylethylsulfonylsulfanylamino)butanoate?
ethyl (2S)-4-oxo-4-phenyl-2-(2-trimethylsilylethylsulfonylsulfanylamino)butanoate has a molecular weight of 417.63 g/mol, XLogP of 3.10, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-oxo-4-phenyl-2-(2-trimethylsilylethylsulfonylsulfanylamino)butanoate is sourced from PubChem (CID 134936456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).